1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole

C17H21ClFN3O2 — CID 72846675

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole
SMILESCOCCc1nc(CCC2CCCO2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H21ClFN3O2/c1-23-10-8-16-20-17(7-5-13-3-2-9-24-13)22(21-16)12-4-6-15(19)14(18)11-12/h4,6,11,13H,2-3,5,7-10H2,1H3
InChIKeyJLVXALXYMMBSEA-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.36
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole

1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole (PubChem CID 72846675) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole
PubChem CID72846675
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole
SMILESCOCCc1nc(CCC2CCCO2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H21ClFN3O2/c1-23-10-8-16-20-17(7-5-13-3-2-9-24-13)22(21-16)12-4-6-15(19)14(18)11-12/h4,6,11,13H,2-3,5,7-10H2,1H3
InChIKeyJLVXALXYMMBSEA-UHFFFAOYSA-N
XLogP3.36
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole (CID 72846675) is 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole is COCCc1nc(CCC2CCCO2)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole?
The InChIKey is JLVXALXYMMBSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c1-23-10-8-16-20-17(7-5-13-3-2-9-24-13)22(21-16)12-4-6-15(19)14(18)11-12/h4,6,11,13H,2-3,5,7-10H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole?
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole has a molecular weight of 353.83 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 72846675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).